Bound States, Open Systems

and Gate Leakage Calculation in Schottky

Barriers
Dragica Vasileska

Time Independent Schrdinger

Wave Equation - Revisited
h

V ( x) ( x) E ( x)
2
2m * x
2

K.E. Term

P.E. Term

Solutions of the TISWE can be of two types, depending upon the

Problem we are solving:
- Closed system (eigenvalue problem)
- Open system (propagating states)

Closed Systems
Closed systems are systems in which
the wavefunction is localized due to the
spatial confinement.
The most simple closed systems are:
Particle in a box problem
Parabolic confinement
Triangular Confinement

Rectangular
confinement

Parabolic
confinement

0.35

0.4

0.3

0.35

0.2
0.15
0.1

0.015

0.25

energy [eV]

energy [eV]

Energy [eV]

0.02

0.3

0.25

0.2
0.15

0.01

0.005

0.1

0.05
0
-20

Triangular
confinement

0.05
-10

distance [nm]

10

Sine + cosine

20

0
-20

-10

distance [nm]

10

20

Hermite Polynomials

-100

-50

distance [nm]

50

Airy Functions

Bound states calculation lab on the nanoHUB

Schred Second Generation

Gokula Kannan Summary of Quantum Effects

Band-Gap Widening
Increase in Effective Oxide Thickness (EOT)

Motivation for developing SCHRED V2.0

- Alternate Transport Directions -

Conduction band valley of the material has three valley pairs

In turn they have different effective masses along the chosen
crystallographic directions
Effective masses can be computed assuming a 3 valley conduction
band model.

Strained Silicon

Arbitrary Crystallographic Orientation

The different effective masses in the

Device co-ordinate system (DCS) along
different crystallographic directions
can be computed from the ellipsoidal
Effective masses ( A Rahman et al.)

Other Materials Bandstructure Model

GaAs Bandstructure

Charge Treatment

Semi-classical Model
Maxwell Boltzmann
Fermi-Dirac statistics

Quantum-Mechanical Model Constitutive Equations:

Self-Consistent Solution
1D Poisson Equation:
LU Decomposition method (direct solver)
1D Schrodinger Equation:
Matrix transformation to make the coefficients matrix
symmetric
Eigenvalue problem is solved using the EISPACK routines
Full Self-Consistent Solution of the 1D Poisson and the 1D
Schrodinger Equation is Obtained

1D Poisson Equation
Discretize 1-D Poisson equation on a non-uniform generalized mesh
Obtain the coefficients and forcing function using 3-point finite
difference scheme

 Solve Poisson equation using LU decomposition method

1D Schrodinger Equation
Discretize 1-D Schrodinger equation on a non-uniform mesh

Resultant coefficients form a non-symmetric matrix

Matrix transformation to preserve symmetry

Let
Let

where M is diagonal matrix with elements Li2

Where,
and
Solve using the symmetric matrix H
Obtain the value of

where L is diagonal matrix with

elements Li
(Tan,1990)

1D Schrodinger Equation

symmetric tridiagonal matrix solvers (EISPACK)

Solves for eigenvalues and eigenvectors
Computes the electron charge density

Full Self-Consistent Solution of the 1D Poisson and

the 1D Schrodinger Equation

The 1-D Poisson equation is solved for the potential

The resultant value of the potential is used to solve the 1-D

Schrodinger equation using EISPACK routine.

The subband energy and the wavefunctions are used to solve for
the electron charge density

The Poisson equation is again solved for the new value of potential
using this quantum electron charge density

The process is repeated until a convergence is obtained.

Other Features Included in the Theoretical

Model

Partial ionization of the impurity atoms

Arbitrary number of subbands can be taken into account

The simulator automatically switches from quantum-mechanical to

semi-classical calculation and vice versa when sweeping the gate
voltage and changing the nature of the confinement

Outputs that Are Generated

Conduction Band Profile

Potential Profile
Electron Density
Average distance of the carriers from the interface
Total gate capacitance and its constitutive components
Wavefunctions for different gate voltages
Subband energies for different gate voltages
Subband population for different gate voltages

Subset of Simulation Results

Conventional MOS Capacitors with arbitrary crystallographic orientation
Silicon
Subband energy
Valleys 1 and 2

Confinement Transport, Valleys

Direction
width and 1 and 2
confinem
ent
Effective
mass
(001)

mZ

0.19

(110)

mZ

0.3189

(111)
(001)

mZ
mZ

0.2598
1.17

(110)

mZ

0.2223

(111)

mZ

0.1357

Conventional MOS Capacitors with arbitrary crystallographic orientation

Silicon
Subband energy
Valley 3
Confinement Transport, Valley 3
Direction
width and
confineme
nt
Effective
mass
(001)
(110)
(111)
(001)
(110)
(111)

mZ
mZ
mZ
mxy
mxy
mxy

0.98
0.19
0.2598
0.0361
0.3724
0.1357

Subband
Subbandpopulation
population Valleys
Valley 13 and 2

Sheet charge density Vs gate voltage

Capacitance Vs gate voltage

Average Distance from Interface Vs log(Sheet charge density)

GaAs MOS capacitors

Capacitance Vs gate voltage

(Inversion capacitance-voltage studies on GaAs metal-oxide-semiconductor
structure using transparent conducting oxide as metal gate, T.Yang,Y.Liu,P.D.Ye,Y.Xuan,H.Pal and
M.S.Lundstrom, APPLIED PHYSICS LETTERS 92, 252105 (2008))

Subband population
(all valleys)

Valley population
(all valleys)

Strained Si MOS capacitors

Capacitance Vs gate voltage

(Gilibert,2005)

More Complicated Structures

- 3D Confinement -

Electron Density

Potential Profile

Open Systems
- Single Barrier Case V(x)
Region 1
(classically allowed)

V0

2 k12
E
2m

Region 2
(classically forbidden)

Region 3
(classically allowed)

2 22
V0 E
2m

1 ( 0) 2 ( 0)
'

A B C D

'

1 (0) 2 (0) ik ( A B ) (C D )
L
L
ikL
ikL
2 ( L) 3 ( L) Ce
De Ee Fe

'2 ( L) '3 ( L) Ce L De L ik Ee ikL Fe ikL

Transfer Matrix Approach

A
B

1
1

2
k

1 1 i
2
k

1
k
1

C
D 1
k
1

1

1 i
2
k

1

1 i
2
k
e

(ik ) L

e (ik ) L

C M C
1 D
D

1
k
1 i
2

1
k
1 i
2

(ik ) L

E M 2 E
F
(ik ) L F
e

A M C M M E M E
1 D
1 2 F
B
F


E
T (E)
A

1
m11

k3
k1

Tunneling Example
and
Transmission Over the Barrier
1

0.8

0.8

T(E)

T(E)

0.6
0.6

L=6 nm, V =0.4 eV

0.4

0.4

-32

m=6x10

kg

0.2

0.2

E=0.2 eV
E=0.6 eV

0.0

0.5

1.0

Energy [eV]

1.5

2.0

-0.2
0.0

5.0

10.0

15.0

20.0

Barrier thickness L [nm]

25.0

30.0

Generalized Transfer Matrix

Approach
al e ikl ( x xl ) bl e ikl ( x xl ) , x xl
( x)
ik r ( x xrl )
ik r ( x xr )
a
e

b
e
, x xr
r
r
e ikili

Pi

0
e

iki li

Propagating domain

1 1 r 1 r
Bi
Interface between two boundaries

2 1 r 1 r

r Ml Pm Bm 1 B2 P2 B1 P1 r

Transfer Matrix

Example 1: Quantum Mechanical Reflections

from the Front Barrier in MOSFETs
PCPBT - tool

Example 2: Double Barrier Structure - Width of

the Barriers on Sharpness of Resonances

Sharp
resonance

Example 3: Double Barrier Structure Asymmetric Barriers

T<1

Example 4: Multiple Identical Barrier Structure Formation of Bands and Gaps

Example 5: Implementation of Tunneling in

Particle-Based Device Simulators
Tarik Khan, PhD Thesis: Modeling of SOI
MESFETs, ASU

Tool to be
deployed

SOIThe Technology of the Future

Welcome to the world of Silicon On Insulator
Highlights
Reduced junction capacitance.
Absence of latchup.
Ease in scaling (buried oxide need not be
scaled).
Compatible with conventional Silicon
processing.
Sometimes requires fewer steps to
fabricate.
Reduced leakage.
Improvement in the soft error rate.
Drawbacks
Drain Current Overshoot.
Kink effect
Thickness control (fully depleted operation).
Surface states.

Principles of Operation of a SJT

The SJT is a SOI MESFET device
structure.
Low-frequency operation of
subthreshold CMOS (Lg > 1 m due
to transistor matching)
fT UT / L2g
It is a current controlled current
source
The SJT can be thought of as an
enhancement mode MESFET.
T.J. Thornton, IEEE Electron Dev. Lett.,
8171 (1985)

2D/3D Monte Carlo Device

Simulator Description
Nominal Doping Density

Generate
Generatediscrete
discrete
impurity
impuritydistribution
distribution

Dopant charge
assigned to the
mesh nodes

Dopant atoms
real-space
position
Molecular
Molecular
Dynamics
Dynamicsroutine
routine

2D/3D
Poisson
3D Poisson
equation
equationsolver
solver
VVeff Routine
eff Routine
Mesh
Force

Coulomb
Force

Applied
Bias

Particle charge
assigned to the
mesh points (CIC, NEC)

Ensemble
EnsembleMonte
Monte
Carlo
transport
Carlo transport
kernel
kernel

Vasileska et al., VLSI Design 13, pp. 75-78 (2001).

Device
Structure

Scattering
Rates
Transmission
coefficient

Gate Current Calculation

1D Schrdinger equation:

Vi+1

2 d 2

V ( x ) E
2
2m dx

Vi

Solution for piecewise

linear potential:

i Ci(1) Ai ( ) Ci( 2 ) Bi ( )

Vi-1

V(x)

ai-1

ai

ai+1

- Use linear potential approximation

- Between two nodes, solutions to the Schrdinger equation
are linear combination of Airy and modified Airy functions

M T M FI M1M 2 ........M N 1M BI
r1 '
r1 '
1
1
2 [ Ai (0) ik Ai (0)] 2 [ Bi (0) ik Bi (0)]
0
0

M FI
1
r1 '
r1 '
1
[ Ai (0) Ai (0)] [ Bi (0) Bi (0)]
ik0
2
ik0
2

'
'
rN Bi ( N ) ik N 1Bi ( N ) rN Bi ( N ) ik N 1Bi ( N )

M BI
rn r A' ( ) ik A ( ) r A' ( ) ik A ( )
N 1 i N
N i N
N 1 i N
N i N
'
Bi (i )
ri Bi (i ) Bi (i ) Ai (i )

Mi

'
ri r A ( ) A ( ) ri 1 Ai' (i ) ri 1Bi' (i )
i i
i i i
k
T N 1
K0

1
T 2
m11

Matrices that satisfy

continuity of the wavefunctions and the derivative of the wavefunctions

Transfer Characteristic of a Schottky Transistor

Current [A/um]

10

-3

10

-4

10

-5

10

-6

10

-7

0.1

Drain current
Gate Current
Tunneling Current

0.2

0.3

0.4

0.5

Gate Voltage [V]

0.6

0.7

How is the tunneling current

calculated?
At each slice along the channel we calculate the
transmission coefficient versus energy
If an electron goes towards the interface and if its
energy is smaller than the barrier height, then a
random number is generated
If the random number is such that:
r > T(E), where E is the energy of the particle, then that
transition is allowed and the electron contributes to gate
leakage current
r < T(E), where E is the energy of the particle, that that
transition is forbidden and the electron is reflected back